PC-Compounds ::= {
  {
    id {
      id cid 69622849
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        28,
        29,
        11,
        14,
        16,
        11,
        13,
        14,
        10,
        16,
        36,
        15,
        19,
        44,
        22,
        33,
        11,
        12,
        35,
        37,
        38,
        39,
        20,
        21,
        15,
        40,
        41,
        17,
        18,
        42,
        43,
        25,
        26,
        22,
        45,
        46,
        23,
        47,
        24,
        48,
        30,
        27,
        49,
        27,
        50,
        29,
        51,
        28,
        52,
        53,
        31,
        31,
        32,
        54,
        55,
        34,
        56,
        34,
        57,
        58
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 12,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 35713, 10, -4 },
              { 34719, 10, -4 },
              { -21071, 10, -4 },
              { -14025, 10, -4 },
              { -15525, 10, -4 },
              { -24447, 10, -4 },
              { -23346, 10, -4 },
              { 10501, 10, -4 },
              { 41697, 10, -4 },
              { -32823, 10, -4 },
              { -25668, 10, -4 },
              { -44751, 10, -4 },
              { -34873, 10, -4 },
              { -13472, 10, -4 },
              { -523, 10, -4 },
              { -15373, 10, -4 },
              { -6282, 10, -4 },
              { 8357, 10, -4 },
              { 23324, 10, -4 },
              { -31813, 10, -4 },
              { -47979, 10, -4 },
              { 3487, 10, -3 },
              { -4186, 10, -3 },
              { -58026, 10, -4 },
              { 14884, 10, -4 },
              { 15393, 10, -4 },
              { -54967, 10, -4 },
              { 28954, 10, -4 },
              { 28446, 10, -4 },
              { 37901, 10, -4 },
              { 35481, 10, -4 },
              { 4863, 10, -3 },
              { 52061, 10, -4 },
              { 55898, 10, -4 },
              { -36383, 10, -4 },
              { -21998, 10, -4 },
              { -49942, 10, -4 },
              { -51942, 10, -4 },
              { -4166, 10, -3 },
              { -171, 10, -4 },
              { -125, 10, -4 },
              { -8913, 10, -4 },
              { -8249, 10, -4 },
              { 10069, 10, -4 },
              { 23967, 10, -4 },
              { 24392, 10, -4 },
              { -21651, 10, -4 },
              { -50487, 10, -4 },
              { -3948, 10, -3 },
              { -68224, 10, -4 },
              { 9513, 10, -4 },
              { 1041, 10, -3 },
              { -62789, 10, -4 },
              { 32179, 10, -4 },
              { 46037, 10, -4 },
              { 51327, 10, -4 },
              { 57402, 10, -4 },
              { 64299, 10, -4 }
            },
            y {
              { 23655, 10, -4 },
              { 31806, 10, -4 },
              { 68, 10, -3 },
              { -31564, 10, -4 },
              { 18537, 10, -4 },
              { -10772, 10, -4 },
              { 23164, 10, -4 },
              { -20455, 10, -4 },
              { -30911, 10, -4 },
              { 1236, 10, -3 },
              { 312, 10, -4 },
              { 16149, 10, -4 },
              { -13167, 10, -4 },
              { -19614, 10, -4 },
              { -13399, 10, -4 },
              { 25383, 10, -4 },
              { 37374, 10, -4 },
              { 33965, 10, -4 },
              { -14997, 10, -4 },
              { -13233, 10, -4 },
              { -15413, 10, -4 },
              { -2208, 10, -3 },
              { -15544, 10, -4 },
              { -17724, 10, -4 },
              { 34465, 10, -4 },
              { 30312, 10, -4 },
              { -17788, 10, -4 },
              { 27161, 10, -4 },
              { 31316, 10, -4 },
              { -19285, 10, -4 },
              { 27664, 10, -4 },
              { -25984, 10, -4 },
              { -37231, 10, -4 },
              { -35144, 10, -4 },
              { 10623, 10, -4 },
              { 28872, 10, -4 },
              { 24844, 10, -4 },
              { 7945, 10, -4 },
              { 1879, 10, -3 },
              { -279, 10, -3 },
              { -14505, 10, -4 },
              { 44702, 10, -4 },
              { 42432, 10, -4 },
              { -3034, 10, -3 },
              { -4317, 10, -4 },
              { -15852, 10, -4 },
              { -11453, 10, -4 },
              { -15543, 10, -4 },
              { -15584, 10, -4 },
              { -19504, 10, -4 },
              { 37281, 10, -4 },
              { 29856, 10, -4 },
              { -19591, 10, -4 },
              { -12106, 10, -4 },
              { 25204, 10, -4 },
              { -24067, 10, -4 },
              { -44273, 10, -4 },
              { -40481, 10, -4 }
            },
            z {
              { -20008, 10, -4 },
              { 26629, 10, -4 },
              { -26881, 10, -4 },
              { -431, 10, -3 },
              { 12833, 10, -4 },
              { -681, 10, -3 },
              { -8537, 10, -4 },
              { -5898, 10, -4 },
              { -11174, 10, -4 },
              { -9323, 10, -4 },
              { -15445, 10, -4 },
              { -17975, 10, -4 },
              { 2945, 10, -4 },
              { -7304, 10, -4 },
              { -12313, 10, -4 },
              { 2635, 10, -4 },
              { 741, 10, -4 },
              { 1649, 10, -4 },
              { -10122, 10, -4 },
              { 16553, 10, -4 },
              { -1268, 10, -4 },
              { -3549, 10, -4 },
              { 25949, 10, -4 },
              { 8127, 10, -4 },
              { 13967, 10, -4 },
              { -9829, 10, -4 },
              { 21736, 10, -4 },
              { -8989, 10, -4 },
              { 14806, 10, -4 },
              { 9679, 10, -4 },
              { 3328, 10, -4 },
              { 15452, 10, -4 },
              { -5222, 10, -4 },
              { 7927, 10, -4 },
              { 835, 10, -4 },
              { -16831, 10, -4 },
              { -13795, 10, -4 },
              { -18752, 10, -4 },
              { -28156, 10, -4 },
              { -9625, 10, -4 },
              { -232, 10, -2 },
              { 8478, 10, -4 },
              { -8791, 10, -4 },
              { -8397, 10, -4 },
              { -7703, 10, -4 },
              { -21012, 10, -4 },
              { 19975, 10, -4 },
              { -11841, 10, -4 },
              { 36546, 10, -4 },
              { 4846, 10, -4 },
              { 22984, 10, -4 },
              { -19475, 10, -4 },
              { 29052, 10, -4 },
              { 15461, 10, -4 },
              { 3982, 10, -4 },
              { 25794, 10, -4 },
              { -11516, 10, -4 },
              { 12219, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04265C4100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1062554, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50747, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10079526 1005 17756151442328165072",
                  "11828422 8 13611184697997831619",
                  "12422481 6 17988369156795867299",
                  "14114211 68 17826823587147421060",
                  "14114211 80 17545342112077710820",
                  "150020 26 18336822082650805252",
                  "20721686 56 18339909447066709042",
                  "20775530 9 18411702080282701388",
                  "22223350 30 17679614348009150027",
                  "23559900 14 17313111882011433231",
                  "469060 322 18197234563209980171",
                  "57091435 65 18341608278462851312"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64762, 10, -2 },
                  { 121, 10, -1 },
                  { 635, 10, -2 },
                  { 22, 10, -1 },
                  { 25, 10, -2 },
                  { 317, 10, -2 },
                  { 54, 10, -2 },
                  { -1239, 10, -2 },
                  { 355, 10, -2 },
                  { 797, 10, -2 },
                  { 123, 10, -2 },
                  { -11, 10, -1 },
                  { 27, 10, -2 },
                  { 251, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1376829, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3587, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              255,
              132,
              3,
              110,
              278,
              283,
              101,
              84,
              65,
              243,
              168,
              261,
              89,
              268,
              155,
              103,
              152,
              270,
              293,
              57,
              206,
              28,
              98,
              82,
              53,
              44,
              30,
              190,
              43,
              86,
              79,
              184,
              252,
              34,
              151,
              169,
              251,
              177,
              59,
              217,
              224,
              258,
              237,
              257,
              204,
              194,
              99,
              10,
              180,
              199,
              274,
              50,
              154,
              122,
              48,
              135,
              228,
              49,
              13,
              276,
              230,
              21,
              129,
              250,
              20,
              233,
              280,
              47,
              140,
              212,
              236,
              200,
              148,
              226,
              119,
              265,
              222,
              96,
              197,
              112,
              238,
              114,
              143,
              157,
              26,
              244,
              189,
              275,
              142,
              216,
              186,
              41,
              9,
              232,
              176,
              229,
              267,
              5,
              8,
              105,
              113,
              126,
              56,
              158,
              12,
              146,
              97,
              249,
              139,
              191,
              290,
              282,
              124,
              221,
              76,
              46,
              118,
              141,
              248,
              289,
              107,
              161,
              225,
              170,
              259,
              253,
              254,
              125,
              70,
              109,
              213,
              220,
              6,
              91,
              185,
              80,
              7,
              160,
              45,
              87,
              164,
              205,
              159,
              288,
              260,
              219,
              239,
              60,
              17,
              37,
              174,
              234,
              291,
              193,
              100,
              272,
              153,
              15,
              245,
              62,
              85,
              27,
              81,
              163,
              162,
              269,
              137,
              181,
              203,
              286,
              246,
              31,
              106,
              175,
              134,
              277,
              64,
              128,
              69,
              145,
              240,
              2,
              179,
              195,
              214,
              202,
              281,
              188,
              24,
              92,
              171,
              75,
              111,
              68,
              173,
              77,
              66,
              58,
              78,
              83,
              165,
              271,
              231,
              198,
              54,
              150,
              55,
              292,
              93,
              218,
              4,
              201,
              88,
              61,
              242,
              209,
              156,
              67,
              287,
              11,
              192,
              138,
              35,
              71,
              73,
              14,
              284,
              38,
              136,
              247,
              285,
              210,
              33,
              182,
              121,
              40,
              115,
              108,
              39,
              23,
              183,
              167,
              123,
              187,
              256,
              223,
              166,
              102,
              95,
              133,
              266,
              208,
              74,
              36,
              279,
              22,
              262,
              19,
              273,
              116,
              235,
              130,
              227,
              29,
              104,
              42,
              264,
              18,
              207,
              178,
              241,
              263,
              127,
              16,
              172,
              147,
              120,
              32,
              52,
              51,
              72,
              144,
              25,
              117,
              211,
              63,
              94,
              90,
              149,
              196,
              131,
              215
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.19",
          "10 0.36",
          "11 0.57",
          "13 0.12",
          "14 0.57",
          "15 0.33",
          "16 0.57",
          "17 0.2",
          "18 -0.14",
          "19 0.41",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.17",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.19",
          "29 0.19",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.16",
          "34 -0.15",
          "36 0.37",
          "4 -0.57",
          "44 0.36",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.24",
          "7 -0.73",
          "8 -0.9",
          "9 -0.62"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 12, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 acceptor",
          "6 13 20 21 23 24 27 rings",
          "6 18 25 26 28 29 31 rings",
          "6 9 22 30 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}